4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid

C25H22O11 — CID 23958194

IUPAC4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid
SMILESCOC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O
InChIInChI=1S/C25H22O11/c1-9-4-11-6-14(26)19(21(28)17(11)24(32)35-9)13(8-16(34-3)23(30)31)20-15(27)7-12-5-10(2)36-25(33)18(12)22(20)29/h4-7,13,16,26-29H,8H2,1-3H3,(H,30,31)
InChIKeyDYFXVIVUWANJGN-UHFFFAOYSA-N
MW498.44 g/mol
LogP2.96
Rot. Bonds6

About 4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid

4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid (PubChem CID 23958194) has the molecular formula C25H22O11 and a molecular weight of 498.44 g/mol. Its IUPAC name is 4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid.

Molecular Properties

Compound Name4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid
PubChem CID23958194
Molecular FormulaC25H22O11
Molecular Weight498.44 g/mol
Exact Mass498.12
IUPAC Name4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid
SMILESCOC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O
InChIInChI=1S/C25H22O11/c1-9-4-11-6-14(26)19(21(28)17(11)24(32)35-9)13(8-16(34-3)23(30)31)20-15(27)7-12-5-10(2)36-25(33)18(12)22(20)29/h4-7,13,16,26-29H,8H2,1-3H3,(H,30,31)
InChIKeyDYFXVIVUWANJGN-UHFFFAOYSA-N
XLogP2.96
TPSA187.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid?
The IUPAC name of 4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid (CID 23958194) is 4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid.
What is the SMILES notation for 4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid?
The canonical SMILES for 4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid is COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O.
What is the InChIKey of 4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid?
The InChIKey is DYFXVIVUWANJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O11/c1-9-4-11-6-14(26)19(21(28)17(11)24(32)35-9)13(8-16(34-3)23(30)31)20-15(27)7-12-5-10(2)36-25(33)18(12)22(20)29/h4-7,13,16,26-29H,8H2,1-3H3,(H,30,31).
What are the key properties of 4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid?
4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid has a molecular weight of 498.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2-methoxybutanoic acid is sourced from PubChem (CID 23958194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).